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Showing structure for CHEM024203: Arborinine
5281832 -OEChem-09042102423D 36 38 0 0 0 0 0 0 0999 V2000 3.8071 -1.1122 0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 1.6391 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -2.5726 0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 -2.5812 -0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 1.4526 -0.3268 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 0.8406 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 -0.5587 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 0.7573 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3481 -0.6441 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 -1.3577 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -1.2176 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 1.5538 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -0.4832 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 0.9011 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 2.8777 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6219 1.3875 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 -1.3841 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7961 0.6538 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7471 -0.7305 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 -1.5092 -1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1602 2.0876 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 2.6390 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 3.1870 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 3.4880 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 3.1315 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 2.4680 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 -2.4656 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7490 1.1702 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6594 -1.2979 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 -2.9693 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 -0.6367 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 -2.2169 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 -2.0018 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 2.6531 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3735 1.2370 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 2.7447 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 11 1 0 0 0 0 3 30 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281832 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 10 0.4 11 0.08 12 -0.15 13 0.08 14 0.08 15 0.37 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 0.28 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 4 -0.57 5 -0.57 6 0.1 7 0.09 8 0.1 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 6 5 6 7 8 9 10 rings 6 6 7 11 12 13 14 rings 6 8 9 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 0050982800000001 > <PUBCHEM_MMFF94_ENERGY> 100.2546 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.644 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410289185901974748 10967382 1 18337110163033756261 11132069 177 18335135423181644777 11471102 20 18410008849254842125 11578080 2 16986863790573186371 12011746 2 18336830784185897607 12236239 1 17917992789784423527 12403259 226 18338231557805040820 12403259 415 18336263461940191397 13140716 1 18336822082740612786 13583140 156 14764054632795354591 13675066 3 18336829783416078995 13862211 1 18409163281863980959 14178342 30 17907283700479035458 14223421 5 18336825273631982797 14790565 3 18337121128133372492 15196674 1 18410575097922494697 15536298 74 18413108372454460236 16945 1 18336538305307613574 17804303 29 18410860923374048244 1813 80 17167860889242988316 18186145 218 18334572421435148686 19591789 44 18410013199977916454 19784866 170 18336264642961102752 200 152 18131630071861155775 20510252 161 18342457041083398065 20645477 70 18272370853992377950 21267235 1 18337402573493399451 21452121 103 18343013424405915496 221490 88 18409455769173515018 22182313 1 18261940878164871668 2334 1 18192713560073808646 23402539 116 18341042034211225605 23463225 33 18334860524005417301 23559900 14 18412825785466575684 2748010 2 18409167739854891886 2871803 45 18334292046170545247 3004659 81 18117290168810031910 335352 9 18338237055046402655 34934 24 18338228392123694435 350125 39 18410013217748570780 495365 180 17561359621778009722 5104073 3 18410576188754557027 59554788 170 18411421687316086852 69090 78 18412822508163740791 7097593 13 17319560289747902123 7364860 26 18343019969788426614 8809292 202 18260274040090964875 9709674 26 18338239378666232155 > <PUBCHEM_SHAPE_MULTIPOLES> 403.71 8.87 2.75 0.77 0.7 0.23 -0.04 0.23 -0.87 -0.95 0.08 -0.47 0.17 1.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 891.088 > <PUBCHEM_SHAPE_VOLUME> 217.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024203: Arborinine
